# All Classes and Interfaces

Class
Description
AbstractMoleculeBuilder
Builds a molecular representation.
AtomConstAllRochElectrNeg
Gets the Allred-Rochow atomic electronegativity.
AtomConstCharge
Gets the atomic charge.
AtomConstFirstIonizPot
Gets the atomic first ionization potential.
AtomConstFunctionCall
Atomic constants function call interface.
AtomConstIntrState
Gets the atomic instrinsic state.
AtomConstIntrStateH
Gets the atomic instrinsic state (hydrogens included).
AtomConstMass
Gets the atomic mass.
AtomConstNum
Gets the atomic number.
AtomConstPaulElectrNeg
Gets the Pauling atomic electronegativity.
AtomConstPolariz
Gets the atomic polarizability.
AtomConstResult
Stores the atomic constants.
AtomConstSandElectrNeg
Gets the Sanderson atomic electronegativity.
AtomConstSigma
Gets the atomic sigma electrons.
AtomConstValence
Gets the atomic valence.
AtomConstVanWRad
Gets the van der Waals atomic radius.
AtomConstVanWVol
Gets the van der Waals atomic volume.
CdkBuilder
This class runs CDK descriptors calculation and harmonize the returned values as String maps.
CdkTools
This class provides tools to get and organize data from CDK descriptor classes.
CustomEdge
JGraphT customized edge.
Descriptor
Descriptor calculator classes interface.
DescriptorAcgc
Acidic groups count descriptors abstract class.
DescriptorAdjacencyMatrix
Adjacency distance matrix descriptors abstract class.
DescriptorAlogp
ALogP descriptors abstract class.
DescriptorApol
Atomic polarizabilities abstract class.
DescriptorAromAtomCount
Aromatic atoms count descriptors abstract class.
DescriptorAromBondCount
Aromatic bonds count descriptors abstract class.
DescriptorAtomCount
Atom count descriptors abstract class.
DescriptorAutocorrelation
Autocorrelation descriptors abstract class.
DescriptorBaryszMatrix
Barysz matrix descriptors abstract class.
DescriptorBasicGroupCount
Basic groups count descriptor abstract class.
DescriptorBcut
BCUT descriptors abstract class.
DescriptorBondCount
Bond count descriptors abstract class.
DescriptorBpol
Bonded atoms polarizabilities descriptor abstract class.
DescriptorBurdenModifiedEigenvalues
Burden modified eigenvalues descriptors abstract class.
DescriptorCarbonTypes
Carbon types descriptors abstract class.
DescriptorChiChain
Chi chain descriptors abstract class.
DescriptorChiCluster
Chi cluster descriptors abstract class.
DescriptorChiPath
Chi path descriptors abstract class.
DescriptorChiPathCluster
Chi path cluster descriptors abstract class.
DescriptorConstitutional
Constitutional descriptors abstract class.
DescriptorCrippen
Crippen LogP descriptors abstract class.
DescriptorDetourMatrix
Detour matrix descriptors abstract class.
DescriptorEccentricConnectIndex
Eccentric connectivity index descriptor abstract class.
DescriptorElectrTopolStateIndex
Electrotopological state index descriptors abstract class.
DescriptorExtendedTopochemIndex
Extended topochemical index descriptors abstract class.
DescriptorExtendedTopochemIndex.Eta
Stores eta values for extended topochemical index descriptors.
DescriptorFingerprintEstate
E-State fingerprints abstract class.
DescriptorFingerprintEstateCount
Kier and Hall fragment count fingerprints abstract class.
DescriptorFingerprintKlekotaRoth
Klekota and Roth fingerprints abstract class.
DescriptorFingerprintKlekotaRothCount
Klekota and Roth count fingerprints abstract class.
DescriptorFingerprintPubchem
Pubchem fingerprints abstract class.
DescriptorFingerprintSubstructure
Substructure fingerprints abstract class.
DescriptorFingerprintSubstructureCount
Substructure count fingerprints abstract class.
DescriptorFMF
FMF descriptor abstract class.
DescriptorFractionalCsp3
Fractional CSP3 descriptor abstract class.
DescriptorFractionalPsa
Fractional PSA descriptor abstract class.
DescriptorFragmentComplexity
Fragment complexity descriptor abstract class.
DescriptorHBondAcceptorsCount
Hydrogen bond acceptors count descriptors abstract class.
DescriptorHBondDonorsCount
Hydrogen bond donors count descriptors abstract class.
DescriptorHybridizationRatio
Hybridization ratio descriptor abstract class.
DescriptorInformationContent
Information content descriptors abstract class.
DescriptorJplogp
JPLogP descriptor abstract class.
DescriptorKappaShapeIndex
Kappa shape index descriptors abstract class.
DescriptorLargestChain
Largest chain descriptor abstract class.
DescriptorLargestPiSystem
Largest Pi system descriptor abstract class.
DescriptorLongestAliphaticChain
Longest aliphatic chain descriptor abstract class.
DescriptorMannholdLogp
Mannhold LogP descriptor abstract class.
DescriptorMlfer
Molecular linear free energy relation descriptors abstract class.
DescriptorMolecularDistanceEdge
Molecular distance edge descriptors abstract class.
DescriptorPathCount
Path count descriptors abstract class.
DescriptorPetitjeanNumber
Petitjean number descriptor abstract class.
DescriptorRingCount
Ring count descriptors abstract class.
DescriptorRotatableBondsCount
Rotatable bonds count descriptors abstract class.
DescriptorRuleOfFive
Rule of five descriptor abstract class.
DescriptorSpiroAtomCount
Spiro atom count descriptor abstract class.
DescriptorTopological
Topological descriptors abstract class.
DescriptorTopologicalCharge
Topological charge descriptors abstract class.
DescriptorTopologicalDistance
Topological distance matrix descriptor abstract class.
DescriptorTopologicalPolarSurfaceArea
Topological polar surface area descriptor abstract class.
DescriptorType
Descriptor type.
DescriptorVanDerWaalsVolume
Van der Waals volume descriptor abstract class.
DescriptorVertexAdjacencyMatrix
Vertex adjacency matrix descriptor abstract class.
DescriptorWalkCount
Walk count descriptors abstract class.
DescriptorWeight
Weight descriptors abstract class.
DescriptorWeightedPath
Weighted path descriptors abstract class.
DescriptorWienerNumbers
Wiener number descriptors abstract class.
DescriptorXlogp
XLogP descriptor abstract class.
DescriptorZagrebIndex
Zagreb index descriptor abstract class.
ElementsEnum
Table of atomic constants.
Molecule
Clones the internal molecular representation of a MoleculeBuilder object and adds manipulators and calculators.
Molecule.IntrState
Stores the atomic intrinsic state, sigma and valence electrons count.
MoleculeBuilderQsarME
This class builds a QSAR-ME Profiler compliant molecular representation.
MoleculeBuilderQsarWB
This class builds a QSAR-WB Descriptors compliant molecular representation.
QsarMEAromBondCount
Aromatic bonds count descriptors (QSAR-ME Profiler 2025).
QsarMEAtomCount
Atom count descriptors (QSAR-ME Profiler 2025).
QsarMEAutocorrelation
Autocorrelation descriptors (QSAR-ME Profiler 2025).
QsarMEBaryszMatrix
Barysz matrix descriptors (QSAR-ME Profiler 2025).
QsarMEBondCount
Bond count descriptors (QSAR-ME Profiler 2025).
QsarMEBurdenModifiedEigenvalues
Burden modified eigenvalues descriptors (QSAR-ME Profiler 2025).
QsarMECarbonTypes
Carbon types descriptors (QSAR-ME Profiler 2025).
QsarMEChiChain
Chi chain descriptors (QSAR-ME Profiler 2025).
QsarMEChiPath
Chi path descriptors (QSAR-ME Profiler 2025).
QsarMEChiPathCluster
Chi path cluster descriptors (QSAR-ME Profiler 2025).
QsarMEConstitutional
Constitutional descriptors (QSAR-ME Profiler 2025).
QsarMEDetourMatrix
Detour matrix descriptors (QSAR-ME Profiler 2025).
QsarMEElectrTopolStateIndex
Electrotopological state index descriptors (QSAR-ME Profiler 2025).
QsarMEExtendedTopochemIndex
Extended topochemical index descriptors (QSAR-ME Profiler 2025).
QsarMEFingerprintKlekotaRoth
Klekota and Roth fingerprints (QSAR-ME Profiler 2025).
QsarMEFingerprintKlekotaRothCount
Klekota and Roth count fingerprints (QSAR-ME Profiler 2025).
QsarMEFingerprintPubchem
Pubchem fingerprints (QSAR-ME Profiler 2025).
QsarMEFingerprintSubstructure
Substructure fingerprints (QSAR-ME Profiler 2025).
QsarMEFingerprintSubstructureCount
Substructure count fingerprints (QSAR-ME Profiler 2025).
QsarMEFMF
FMF descriptor (QSAR-ME Profiler 2025).
QsarMEFragmentComplexity
Fragment complexity descriptor (QSAR-ME Profiler 2025).
QsarMEHBondAcceptorsCount
Hydrogen bond acceptors count descriptors (QSAR-ME Profiler 2025).
QsarMEHBondDonorsCount
Hydrogen bond donors count descriptors (QSAR-ME Profiler 2025).
QsarMEHybridizationRatio
Hybridization ratio descriptor (QSAR-ME Profiler 2025).
QsarMEInformationContent
Information content descriptors (QSAR-ME Profiler 2025).
QsarMEKappaShapeIndex
Kappa shape index descriptors (QSAR-ME Profiler 2025).
QsarMELargestChain
Largest chain descriptor (QSAR-ME Profiler 2025).
QsarMELargestPiSystem
Largest Pi system descriptor (QSAR-ME Profiler 2025).
QsarMELongestAliphaticChain
Longest aliphatic chain descriptor (QSAR-ME Profiler 2025).
QsarMEMannholdLogp
Mannhold LogP descriptor (QSAR-ME Profiler 2025).
QsarMEMlfer
Molecular linear free energy relation descriptors (QSAR-ME Profiler 2025).
QsarMEMolecularDistanceEdge
Molecular distance edge descriptors (QSAR-ME Profiler 2025).
QsarMEPathCount
Path count descriptors (QSAR-ME Profiler 2025).
QsarMERingCount
Ring count descriptors (QSAR-ME Profiler 2025).
QsarMERotatableBondsCount
Rotatable bonds count descriptors (QSAR-ME Profiler 2025).
QsarMERuleOfFive
Rule of five descriptor (QSAR-ME Profiler 2025).
QsarMETopological
Topological descriptors (QSAR-ME Profiler 2025).
QsarMETopologicalCharge
Topological charge descriptors (QSAR-ME Profiler 2025).
QsarMETopologicalDistance
Topological distance matrix descriptor (QSAR-ME Profiler 2025).
QsarMETopologicalPolarSurfaceArea
Topological polar surface area descriptor (QSAR-ME Profiler 2025).
QsarMEVertexAdjacencyMatrix
Vertex adjacency matrix descriptor (QSAR-ME Profiler 2025).
QsarMEWalkCount
Walk count descriptors (QSAR-ME Profiler 2025).
QsarMEWeight
Weight descriptors (QSAR-ME Profiler 2025).
QsarMEWeightedPath
Weighted path descriptors (QSAR-ME Profiler 2025).
QsarMEWienerNumbers
Wiener number descriptors (QSAR-ME Profiler 2025).
QsarWBAcgc
Acidic groups count descriptors (QSAR-WB Descriptors).
QsarWBAdjacencyMatrix
Adjacency distance matrix descriptors (QSAR-WB Descriptors).
QsarWBAlogp
ALogP descriptors (QSAR-WB Descriptors).
QsarWBApol
Atomic polarizabilities descriptor (QSAR-WB Descriptors).
QsarWBAromAtomCount
Aromatic atoms count descriptors (QSAR-WB Descriptors).
QsarWBAromBondCount
Aromatic bonds count descriptors (QSAR-WB Descriptors).
QsarWBAtomCount
Atom count descriptors (QSAR-WB Descriptors).
QsarWBAutocorrelation
Autocorrelation descriptors (QSAR-WB Descriptors).
QsarWBBaryszMatrix
Barysz matrix descriptors (QSAR-WB Descriptors).
QsarWBBasicGroupCount
Basic groups count descriptor (QSAR-WB Descriptors).
QsarWBBcut
BCUT descriptors (QSAR-WB Descriptors).
QsarWBBondCount
Bond count descriptors (QSAR-WB Descriptors).
QsarWBBpol
Bonded atoms polarizabilities descriptor (QSAR-WB Descriptors).
QsarWBBurdenModifiedEigenvalues
Burden modified eigenvalues descriptors (QSAR-WB Descriptors).
QsarWBCarbonTypes
Carbon types descriptors (QSAR-WB Descriptors).
QsarWBChiChain
Chi chain descriptors (QSAR-WB Descriptors).
QsarWBChiCluster
Chi cluster descriptors (QSAR-WB Descriptors).
QsarWBChiPath
Chi path descriptors (QSAR-WB Descriptors).
QsarWBChiPathCluster
Chi path cluster descriptors (QSAR-WB Descriptors).
QsarWBConstitutional
Constitutional descriptors (QSAR-WB Descriptors).
QsarWBCrippen
Crippen LogP descriptors (QSAR-WB Descriptors).
QsarWBDetourMatrix
Detour matrix descriptors (QSAR-WB Descriptors).
QsarWBEccentricConnectIndex
Eccentric connectivity index descriptor (QSAR-WB Descriptors).
QsarWBElectrTopolStateIndex
Electrotopological state index descriptors (QSAR-WB Descriptors).
QsarWBExtendedTopochemIndex
Extended topochemical index descriptors (QSAR-WB Descriptors).
QsarWBFingerprintEstate
E-State fingerprints (QSAR-WB Descriptors).
QsarWBFingerprintEstateCount
Kier and Hall fragment count fingerprints (QSAR-WB Descriptors).
QsarWBFingerprintKlekotaRoth
Klekota and Roth fingerprints (QSAR-WB Descriptors).
QsarWBFingerprintKlekotaRothCount
Klekota and Roth count fingerprints (QSAR-WB Descriptors).
QsarWBFingerprintPubchem
Pubchem fingerprints (QSAR-WB Descriptors).
QsarWBFingerprintSubstructure
Substructure fingerprints (QSAR-WB Descriptors).
QsarWBFingerprintSubstructureCount
Substructure count fingerprints (QSAR-WB Descriptors).
QsarWBFMF
FMF descriptor (QSAR-WB Descriptors).
QsarWBFractionalCsp3
Fractional CSP3 descriptor (QSAR-WB Descriptors).
QsarWBFractionalPsa
Fractional PSA descriptor (QSAR-WB Descriptors).
QsarWBFragmentComplexity
Fragment complexity descriptor (QSAR-WB Descriptors).
QsarWBHBondAcceptorsCount
Hydrogen bond acceptors count descriptors (QSAR-WB Descriptors).
QsarWBHBondDonorsCount
Hydrogen bond donors count descriptors (QSAR-WB Descriptors).
QsarWBHybridizationRatio
Hybridization ratio descriptor (QSAR-WB Descriptors).
QsarWBInformationContent
Information content descriptors (QSAR-WB Descriptors).
QsarWBJplogp
JPLogP descriptor (QSAR-WB Descriptors).
QsarWBKappaShapeIndex
Kappa shape index descriptors (QSAR-WB Descriptors).
QsarWBLargestChain
Largest chain descriptor (QSAR-WB Descriptors).
QsarWBLargestPiSystem
Largest Pi system descriptor (QSAR-WB Descriptors).
QsarWBLongestAliphaticChain
Longest aliphatic chain descriptor (QSAR-WB Descriptors).
QsarWBMannholdLogp
Mannhold LogP descriptor (QSAR-WB Descriptors).
QsarWBMlfer
Molecular linear free energy relation descriptors (QSAR-WB Descriptors).
QsarWBMolecularDistanceEdge
Molecular distance edge descriptors (QSAR-WB Descriptors).
QsarWBPathCount
Path count descriptors (QSAR-WB Descriptors).
QsarWBPetitjeanNumber
Petitjean number descriptor (QSAR-WB Descriptors).
QsarWBRingCount
Ring count descriptors (QSAR-WB Descriptors).
QsarWBRotatableBondsCount
Rotatable bonds count descriptors (QSAR-WB Descriptors).
QsarWBRuleOfFive
Rule of five descriptor (QSAR-WB Descriptors).
QsarWBSpiroAtomCount
Spiro atom count descriptor (QSAR-WB Descriptors).
QsarWBTopological
Topological descriptors (QSAR-WB Descriptors).
QsarWBTopologicalCharge
Topological charge descriptors (QSAR-WB Descriptors).
QsarWBTopologicalDistance
Topological distance matrix descriptor (QSAR-WB Descriptors).
QsarWBTopologicalPolarSurfaceArea
Topological polar surface area descriptor (QSAR-WB Descriptors).
QsarWBVanDerWaalsVolume
Van der Waals volume descriptor (QSAR-WB Descriptors).
QsarWBVertexAdjacencyMatrix
Vertex adjacency matrix descriptor (QSAR-WB Descriptors).
QsarWBWalkCount
Walk count descriptors (QSAR-WB Descriptors).
QsarWBWeight
Weight descriptors (QSAR-WB Descriptors).
QsarWBWeightedPath
Weighted path descriptors (QSAR-WB Descriptors).
QsarWBWienerNumbers
Wiener number descriptors (QSAR-WB Descriptors).
QsarWBXlogp
XLogP descriptor (QSAR-WB Descriptors).
QsarWBZagrebIndex
Zagreb index descriptor (QSAR-WB Descriptors).
UtilsCalc
Calculation utilities.
UtilsConv
Conversion utilities.